[modeller_usage] Multiple instance reading the same restraint file

[Ajasja Ljubetič <ajasja.ljubetic AT gmail.com>]

Dear all,

I'm manually parallelizing homology modelling (using the excellent pydoit
<http://pydoit.org/>).
However, sometimes I get an error of the type

Traceback (most recent call last):
>   File "d:\data\modeller\cocopod\cocopod/make_homology_model.py", line
> 138, in <module>
>     a.make()
>   File "c:\bin\Modeller\modlib\modeller\automodel\automodel.py", line 116,
> in make
>     self.rd_restraints()
>   File "c:\bin\Modeller\modlib\modeller\automodel\automodel.py", line 204,
> in rd_restraints
>     self.restraints.append(file=self.csrfile)
>   File "c:\bin\Modeller\modlib\modeller\restraints.py", line 77, in append
>     return _modeller.mod_restraints_read(self.__mdl.modpt, fh.file_pointer)
> TypeError: dstr_token_E> Could not read an integer at position -1 in input
> R    3   1


I'm guessing this happens as one instance of modeller reads an incomplete
*.rsr file another instance is writing. (The error does not happen if I run
the modelling sequentially, and happens at a random interval otherwise).

*My question is: can I rename the *.rsr and  *.ini and *.sch files that
automodel is using, so **that each instance will have a unique ID?*

Thanks & best,
Ajasja Ljubetič

PS: Currently I'm using automodel with some additional alpha restraints

a = AlphaModel(env,
              alnfile=args.alnfile,
              knowns=knowns,
              sequence=sequence,
              inifile=args.initial_model,
              assess_methods=[assess.DOPE, assess.GA341,
assess.normalized_dope])

a.max_var_iterations = int(args.max_var_iterations)
a.md_level = md_opt_dict[args.md_level]

a.repeat_optimization = int(args.repeat)
a.initial_malign3d = True

a.starting_model = int(args.start_index)
a.ending_model = int(args.end_index)